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8OUR
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BU of 8our by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16
Descriptor: 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12
Authors:Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B.
Deposit date:2023-04-24
Release date:2023-07-26
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
8OUT
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BU of 8out by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22
Descriptor: (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12
Authors:Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B.
Deposit date:2023-04-24
Release date:2023-07-26
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.935 Å)
Cite:Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
7CFO
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BU of 7cfo by Molmil
Crystal structure of human RXRalpha ligand binding domain complexed with CBTF-EE.
Descriptor: 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid, GLYCEROL, Retinoic acid receptor RXR-alpha
Authors:Watanabe, M, Fujihara, M, Motoyama, T, Kawasaki, M, Yamada, S, Takamura, Y, Ito, S, Makishima, M, Nakano, S, Kakuta, H.
Deposit date:2020-06-27
Release date:2021-01-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of a "Gatekeeper" Antagonist that Blocks Entry Pathway to Retinoid X Receptors (RXRs) without Allosteric Ligand Inhibition in Permissive RXR Heterodimers.
J.Med.Chem., 64, 2021
7MSA
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GDC-9545 in complex with estrogen receptor alpha
Descriptor: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F.
Deposit date:2021-05-10
Release date:2021-06-02
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
7RMT
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BU of 7rmt by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70
Descriptor: 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-28
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RNH
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BU of 7rnh by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45
Descriptor: 3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-29
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RLS
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BU of 7rls by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68
Descriptor: 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-26
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RNK
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BU of 7rnk by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71
Descriptor: 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-29
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RM2
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BU of 7rm2 by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1
Descriptor: 3C-like proteinase, 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-26
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RME
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BU of 7rme by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52
Descriptor: 3C-like proteinase, 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-27
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RMB
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BU of 7rmb by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78
Descriptor: 3C-like proteinase, 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-27
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RN4
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BU of 7rn4 by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69
Descriptor: 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2021-07-29
Release date:2021-11-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
6QMD
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BU of 6qmd by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QME
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BU of 6qme by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QMK
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BU of 6qmk by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QMC
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BU of 6qmc by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid, Kelch-like ECH-associated protein 1
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QMJ
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BU of 6qmj by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ...
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
8UF2
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BU of 8uf2 by Molmil
Apo SOS2 crystal structure in P1 space group
Descriptor: SULFATE ION, Son of sevenless homolog 2
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-10-03
Release date:2024-01-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
8UH0
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BU of 8uh0 by Molmil
SOS2 co-crystal structure with fragment bound (compound 10)
Descriptor: 8-hydroxyquinoline-2-carbonitrile, Son of sevenless homolog 2
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-10-06
Release date:2024-01-10
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
5BQH
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BU of 5bqh by Molmil
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Descriptor: (2-hydroxyethoxy)acetaldehyde, GLUTATHIONE, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, ...
Authors:Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
8UC9
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BU of 8uc9 by Molmil
SOS2 co-crystal structure with fragment bound (compound 9)
Descriptor: 7-chloroquinolin-4-amine, Son of sevenless homolog 2
Authors:Gunn, R.J, Lawson, J.D.
Deposit date:2023-09-26
Release date:2024-01-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
8U5M
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BU of 8u5m by Molmil
Structure of Sts-1 HP domain with rebamipide
Descriptor: Rebamipide, Ubiquitin-associated and SH3 domain-containing protein B
Authors:Azia, F, Dey, R, French, J.B.
Deposit date:2023-09-12
Release date:2024-02-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Rebamipide and Derivatives are Potent, Selective Inhibitors of Histidine Phosphatase Activity of the Suppressor of T Cell Receptor Signaling Proteins.
J.Med.Chem., 67, 2024
5BQG
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BU of 5bqg by Molmil
Crystal Structure of mPGES-1 Bound to an Inhibitor
Descriptor: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ...
Authors:Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.436 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
6RN8
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BU of 6rn8 by Molmil
RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate
Descriptor: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
Authors:Convery, M.A, Haile, P.A.
Deposit date:2019-05-08
Release date:2019-07-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
4ZZZ
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BU of 4zzz by Molmil
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ...
Authors:Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015

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